(4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-3-ium-3-olate

• ChemBase编号: 121535
• 分子式: C18H12N2O3
• 平均质量: 304.29948
• 单一同位素质量: 304.08479225
• SMILES: [N+]1(=C(OC(=O)/C/1=C/c1c[nH]c2c1cccc2)c1ccccc1)[O-]
• Canonical SMILES: O=C1OC(=[N+](/C/1=C\c1c[nH]c2c1cccc2)[O-])c1ccccc1
• InChI: InChI=1S/C18H12N2O3/c21-18-16(10-13-11-19-15-9-5-4-8-14(13)15)20(22)17(23-18)12-6-2-1-3-7-12/h1-11,19H/b16-10-
• InChIKey: SQESNXUIHUOFFB-YBEGLDIGSA-N

名称和登记号

名称

• IUPAC标准名: (4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-3-ium-3-olate
• IUPAC传统名: (4Z)-4-(1H-indol-3-ylmethylidene)-5-oxo-2-phenyl-1,3-oxazol-3-ium-3-olate
• 别名: (Z)-4-((1H-indol-3-yl)methylene)-5-oxo-2-phenyl-4,5-dihydrooxazole 3-oxide

登记号

• PubChem SID: 162215888
• PubChem CID: 5708352

理论计算性质

• Acid pKa: 15.510496
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6223805
• LogD (pH = 7.4): 3.6223805
• Log P: 3.6223805
• 摩尔折射率: 88.3722 cm^3
• 极化性: 33.623497 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true